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ENAMINE-ZINC06886815

 MMsINC code: MMs01711400
Type: Neutral
Formula: C18H23N5O2S
SMILES:   S(C(C(=O)NC(=O)N)c1ccccc1)c1nnc(n1C1CCCCC1)C
InChI:   InChI=1/C18H23N5O2S/c1-12-21-22-18(23(12)14-10-6-3-7-11-14)26-15(16(24)20-17(19)25)13-8-4-2-5-9-13/h2,4-5,8-9,14-15H,3,6-7,10-11H2,1H3,(H3,19,20,24,25)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.481 g/mol  logS: -5.23895  SlogP: 3.31102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171232  Sterimol/B1: 2.37259  Sterimol/B2: 2.68564  Sterimol/B3: 6.56527
  Sterimol/B4: 8.06546  Sterimol/L: 14.4712 
 
 Surface and Volume Properties
  Accessible surface: 615.301  Positive charged surface: 405.436  Negative charged surface: 209.864  Volume: 348.25
  Hydrophobic surface: 428.816  Hydrophilic surface: 186.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.